N5-(butan-2-yl)-1-cyclopentyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 542476
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cn(cc(c1=O)C(=O)NC(CC)C)C1CCCC1)CC=C
• InChI: InChI=1S/C22H31N3O3/c1-5-12-24(13-6-2)22(28)19-15-25(17-10-8-9-11-17)14-18(20(19)26)21(27)23-16(4)7-3/h5-6,14-17H,1-2,7-13H2,3-4H3,(H,23,27)
• InChIKey: MOHNEMGPILEUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(butan-2-yl)-1-cyclopentyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-N3,N3-bis(prop-2-en-1-yl)-N5-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N,N-diallyl-N'-(sec-butyl)-1-cyclopentyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.444593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0015345
• LogD (pH = 7.4): 3.0015357
• Log P: 3.0015357
• 摩尔折射率: 111.8242 cm^3
• 极化性: 42.45185 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.15
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8